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BioLiP

PDB CCD ID: XX0
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl2 N2 O4 S
InChI: InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
InChIKey: DGQBLXIZLVFBCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl
CACTVS 3.385ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2
Name:2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide
ChEMBL: CHEMBL4445668
ZINC: ZINC000003885263
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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